2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde

C27H30FN7O4 — CID 87255740

About 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde

2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde (PubChem CID 87255740) has the molecular formula C27H30FN7O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde
• PubChem CID: 87255740
• Molecular Formula: C27H30FN7O4
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde
• SMILES: COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOC(C=O)N3CCC(CO)C3)=N2)n1
• InChI: InChI=1S/C27H30FN7O4/c1-15-25-22(33-27(29)30-15)11-21(32-26(25)34-39-24(14-37)35-9-8-16(12-35)13-36)18-7-6-17(28)10-19(18)20-4-3-5-23(31-20)38-2/h3-7,10,14,16,21,24,36H,8-9,11-13H2,1-2H3,(H,32,34)(H2,29,30,33)/t16?,21-,24?/m1/s1
• InChIKey: UDLRTVGBAMTMGR-BFDGSKQISA-N
• XLogP: 1.98
• TPSA: 148.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde?

The IUPAC name of 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde (CID 87255740) is 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde?

The canonical SMILES for 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde is COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOC(C=O)N3CCC(CO)C3)=N2)n1.

What is the InChIKey of 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde?

The InChIKey is UDLRTVGBAMTMGR-BFDGSKQISA-N. The full InChI is InChI=1S/C27H30FN7O4/c1-15-25-22(33-27(29)30-15)11-21(32-26(25)34-39-24(14-37)35-9-8-16(12-35)13-36)18-7-6-17(28)10-19(18)20-4-3-5-23(31-20)38-2/h3-7,10,14,16,21,24,36H,8-9,11-13H2,1-2H3,(H,32,34)(H2,29,30,33)/t16?,21-,24?/m1/s1.

What are the key properties of 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde?

2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde has a molecular weight of 535.58 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde is sourced from PubChem (CID 87255740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).